3-[2-(dimethylamino)ethyl]benzoic acid

C11H15NO2 — CID 79002408

IUPAC3-[2-(dimethylamino)ethyl]benzoic acid
SMILESCN(C)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H15NO2/c1-12(2)7-6-9-4-3-5-10(8-9)11(13)14/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyBCCBSEKACDQECY-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.49
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]benzoic acid

3-[2-(dimethylamino)ethyl]benzoic acid (PubChem CID 79002408) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]benzoic acid
PubChem CID79002408
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-[2-(dimethylamino)ethyl]benzoic acid
SMILESCN(C)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H15NO2/c1-12(2)7-6-9-4-3-5-10(8-9)11(13)14/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyBCCBSEKACDQECY-UHFFFAOYSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl]benzoic acid (CID 79002408) is 3-[2-(dimethylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]benzoic acid is CN(C)CCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]benzoic acid?
The InChIKey is BCCBSEKACDQECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-12(2)7-6-9-4-3-5-10(8-9)11(13)14/h3-5,8H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-(dimethylamino)ethyl]benzoic acid?
3-[2-(dimethylamino)ethyl]benzoic acid has a molecular weight of 193.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]benzoic acid is sourced from PubChem (CID 79002408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).